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1-Hexanol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 0.09 ppm.
Evidences:

10089886

Malnic B, Hirono J, Sato T, Buck LB. Combinatorial receptor codes for odors. Cell. 1999 Mar 5;96(5):713-23. doi: 10.1016/s0092-8674(00)80581-4.

11005853

Floriano WB, Vaidehi N, Goddard WA 3rd, Singer MS, Shepherd GM. Molecular mechanisms underlying differential odor responses of a mouse olfactory receptor. Proc Natl Acad Sci U S A. 2000 Sep 26;97(20):10712-6. doi: 10.1073/pnas.97.20.10712.

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: 1-Hexanol
IUPAC Name: hexan-1-ol
Molecular Formula: C6H14O
SMILES: CCCCCCO
Inchi: 1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Inchi Key: ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Cas No: 111-27-3

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8103
Zinc: ZINC1699882
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.17
Mass (g/mol) 102.104
Molar Refractivity 32.12
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -52.00 to -51.00
Boiling Point (°C@760.00mm Hg) 156.00 to 157.00
Vapor Pressure (mmHg@25.00 °C) 0.947
Vapor Density (Air =1) 4.5
Fraction Csp3 1.00
LogP 1.559
iLOGP 2.03
XLOGP3 2.03
WLOGP 1.56
MLOGP 1.53
ESOL Log S -1.49
ESOL Solubility (mg/ml) 3.32
ESOL Solubility (mol/l) 0.033
ESOL Class: esol_class Very soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 0.85
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.64
Silicos-IT Solubility (mg/ml) 2.34
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.882
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.235
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0